MMsINC Database Search


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MMsINC code: MMs02441802

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH2+]1C(CC)C(CC1(C)C)=C(C)C

InChI:

InChI=1/C11H21N/c1-6-10-9(8(2)3)7-11(4,5)12-10/h10,12H,6-7H2,1-5H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3716 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.71387	SlogP: 1.8471	Reactive groups: 0

Topological Properties
Globularity: 0.237141	Sterimol/B1: 2.3107	Sterimol/B2: 3.18687	Sterimol/B3: 3.63104
Sterimol/B4: 7.69549	Sterimol/L: 10.5823

Surface and Volume Properties
Accessible surface: 411.891	Positive charged surface: 311.875	Negative charged surface: 100.016	Volume: 205
Hydrophobic surface: 339.119	Hydrophilic surface: 72.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02441803
NCID-ZINC05105517